1-(5-methoxy-2-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 724484
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(CC(N2CCCCC2)C1)Cc1c(cc(cc1)OC)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C23H37N3O3/c1-28-22-8-7-19(14-25-15-20(16-25)26-11-3-2-4-12-26)23(13-22)29-18-21(27)17-24-9-5-6-10-24/h7-8,13,20-21,27H,2-6,9-12,14-18H2,1H3
• InChIKey: DGUJRWOLRFEMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-{5-methoxy-2-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy}-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9148705
• LogD (pH = 7.4): -0.5349116
• Log P: 2.1506598
• 摩尔折射率: 116.912 cm^3
• 极化性: 45.997528 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.81
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9